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	hartrees
Energy at 0K	-228.931504
Energy at 298.15K	-228.937211
Nuclear repulsion energy	131.450598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3017	2900	0.00
2	A_g	1563	1503	0.00
3	A_g	1157	1112	0.00
4	A_g	902	867	0.00
5	A_u	1124	1080	0.00
6	B_1g	1331	1279	0.00
7	B_1g	1060	1019	0.00
8	B_1u	3056	2938	171.78
9	B_1u	1167	1122	18.63
10	B_1u	157	151	11.75
11	B_2g	3052	2934	0.00
12	B_2g	1121	1078	0.00
13	B_2u	1447	1390	27.39
14	B_2u	994	956	101.32
15	B_3g	1057	1016	0.00
16	B_3u	2997	2881	235.24
17	B_3u	1524	1465	21.34
18	B_3u	1126	1083	259.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.972	0.000	0.000
C2	0.972	0.000	0.000
O3	0.000	1.029	0.000
O4	0.000	-1.029	0.000
H5	-1.605	0.000	0.906
H6	1.605	0.000	0.906
H7	-1.605	0.000	-0.906
H8	1.605	0.000	-0.906

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9431	1.4151	1.4151	1.1053	2.7309	1.1053	2.7309
C2	1.9431		1.4151	1.4151	2.7309	1.1053	2.7309	1.1053
O3	1.4151	1.4151		2.0577	2.1105	2.1105	2.1105	2.1105
O4	1.4151	1.4151	2.0577		2.1105	2.1105	2.1105	2.1105
H5	1.1053	2.7309	2.1105	2.1105		3.2094	1.8120	3.6856
H6	2.7309	1.1053	2.1105	2.1105	3.2094		3.6856	1.8120
H7	1.1053	2.7309	2.1105	2.1105	1.8120	3.6856		3.2094
H8	2.7309	1.1053	2.1105	2.1105	3.6856	1.8120	3.2094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.719	C1	O4	C2	86.719
O3	C1	O4	93.281	O3	C1	H5	113.159
O3	C1	H7	113.159	O3	C2	O4	93.281
O3	C2	H6	113.159	O3	C2	H8	113.159
O4	C1	H5	113.159	O4	C1	H7	113.159
O4	C2	H6	113.159	O4	C2	H8	113.159
H5	C1	H7	110.105	H6	C2	H8	110.105

All results from a given calculation for C₂H₄O₂ (1,3-dioxetane)

using model chemistry: B1B95/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.267
2	C	0.267
3	O	-0.335
4	O	-0.335
5	H	0.034
6	H	0.034
7	H	0.034
8	H	0.034

<r²>	56.295
(<r²>)^1/2	7.503

All results from a given calculation for C2H4O2 (1,3-dioxetane)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄O₂ (1,3-dioxetane)